1-bromo-7-ethoxy-3,7-dimethyloctane

C12H25BrO — CID 22749742

IUPAC1-bromo-7-ethoxy-3,7-dimethyloctane
SMILESCCOC(C)(C)CCCC(C)CCBr
InChIInChI=1S/C12H25BrO/c1-5-14-12(3,4)9-6-7-11(2)8-10-13/h11H,5-10H2,1-4H3
InChIKeyDUHFMEYRQXHSEJ-UHFFFAOYSA-N
MW265.23 g/mol
LogP4.39
Rot. Bonds8

About 1-bromo-7-ethoxy-3,7-dimethyloctane

1-bromo-7-ethoxy-3,7-dimethyloctane (PubChem CID 22749742) has the molecular formula C12H25BrO and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-bromo-7-ethoxy-3,7-dimethyloctane.

Molecular Properties

Compound Name1-bromo-7-ethoxy-3,7-dimethyloctane
PubChem CID22749742
Molecular FormulaC12H25BrO
Molecular Weight265.23 g/mol
Exact Mass264.11
IUPAC Name1-bromo-7-ethoxy-3,7-dimethyloctane
SMILESCCOC(C)(C)CCCC(C)CCBr
InChIInChI=1S/C12H25BrO/c1-5-14-12(3,4)9-6-7-11(2)8-10-13/h11H,5-10H2,1-4H3
InChIKeyDUHFMEYRQXHSEJ-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-7-ethoxy-3,7-dimethyloctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-ethoxy-3,7-dimethyloctane?
The IUPAC name of 1-bromo-7-ethoxy-3,7-dimethyloctane (CID 22749742) is 1-bromo-7-ethoxy-3,7-dimethyloctane.
What is the SMILES notation for 1-bromo-7-ethoxy-3,7-dimethyloctane?
The canonical SMILES for 1-bromo-7-ethoxy-3,7-dimethyloctane is CCOC(C)(C)CCCC(C)CCBr.
What is the InChIKey of 1-bromo-7-ethoxy-3,7-dimethyloctane?
The InChIKey is DUHFMEYRQXHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO/c1-5-14-12(3,4)9-6-7-11(2)8-10-13/h11H,5-10H2,1-4H3.
What are the key properties of 1-bromo-7-ethoxy-3,7-dimethyloctane?
1-bromo-7-ethoxy-3,7-dimethyloctane has a molecular weight of 265.23 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-ethoxy-3,7-dimethyloctane is sourced from PubChem (CID 22749742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).